Zhang-Zhiyuan-zzy/hotpot
A python package designed to communicate among various chemical and materials calculational tools
Hotpot helps chemists, materials scientists, and researchers digitize, model, and analyze chemical environments, especially for complex systems involving transition metals. It takes standard chemical inputs like molecule structures or crystal lattices and uses AI in the background to predict properties, generate new molecular designs, and optimize experimental conditions. The output includes insights into coordination patterns, optimized 3D structures, and guidance for wet lab experiments.
Use this if you need to integrate advanced AI-driven analysis into your chemistry workflows without writing complex machine learning code, particularly when dealing with metal-ligand complexes or designing new molecules.
Not ideal if you primarily need basic cheminformatics tasks that simpler tools like RDKit or OpenBabel already handle well and you don't require AI-powered insights for complex scenarios.
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1
Language
Python
License
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Category
Last pushed
Dec 08, 2025
Commits (30d)
0
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